Crystallography Open Database

Information card for entry 4034854

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Structure parameters

Formula	C26 H20 N4 S2
Calculated formula	C26 H20 N4 S2
SMILES	c12c(cccc1)NC(=S)Nc1c(cccc1)c1c(cccc1)NC(=S)Nc1c2cccc1
Title of publication	Exploring the Conversion of Macrocyclic 2,2'-Biaryl Bis(thioureas) into Cyclic Monothioureas: An Experimental and Computational Investigation.
Authors of publication	Alajarin, Mateo; Lopez-Leonardo, Carmen; Orenes, Raul-Angel; Pastor, Aurelia; Sanchez-Andrada, Pilar; Vidal, Angel
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	22
Pages of publication	14022 - 14035
a	19.118 ± 0.0006 Å
b	9.6242 ± 0.0003 Å
c	13.9894 ± 0.0004 Å
α	90°
β	120.51 ± 0.001°
γ	90°
Cell volume	2217.59 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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